ChemSpider 2D Image | 2-Nitro-4-chloro-diphenyl ether | C12H8ClNO3

2-Nitro-4-chloro-diphenyl ether

  • Molecular FormulaC12H8ClNO3
  • Average mass249.650 Da
  • Monoisotopic mass249.019272 Da
  • ChemSpider ID779023

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Nitro-4-chloro-diphenyl ether
4-Chlor-2-nitro-1-phenoxybenzol [German] [ACD/IUPAC Name]
4-Chloro-2-nitro-1-phenoxybenzene [ACD/IUPAC Name]
4-Chloro-2-nitro-1-phénoxybenzène [French] [ACD/IUPAC Name]
4-Chloro-2-nitrophenyl phenyl ether
91-39-4 [RN]
Benzene, 4-chloro-2-nitro-1-phenoxy- [ACD/Index Name]
[91-39-4] [RN]
2-Nitro 4' Chloro Diphenyl Ether
2-Nitro-4- chloro-diphenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00466596 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 334.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 156.1±23.7 °C
Index of Refraction: 1.615
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1352.58
ACD/KOC (pH 5.5): 6065.75
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1352.58
ACD/KOC (pH 7.4): 6065.75
Polar Surface Area: 55 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 183.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-006  (Modified Grain method)
    Subcooled liquid VP: 8.96E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.08
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7452 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-007  atm-m3/mole
   Group Method:   1.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -4.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4012
   Biowin2 (Non-Linear Model)     :   0.2664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1475
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.96E-005 mm Hg)
  Log Koa (Koawin est  ): 8.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  8.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00899 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0031 E-12 cm3/molecule-sec
      Half-Life =     3.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4897
      Log Koc:  3.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.127 (BCF = 134.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      466.5  hours   (19.44 days)
    Half-Life from Model Lake :       5221  hours   (217.6 days)

 Removal In Wastewater Treatment:
    Total removal:              17.60  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.28  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.971           85.5         1000       
   Water     13.5            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  1.78            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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